6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid

About 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid

6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 172799530) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name	6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID	172799530
Molecular Formula	C34H37FN2O4
Molecular Weight	556.68 g/mol
Exact Mass	556.27
IUPAC Name	6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES	O=C(O)N1CCCc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)ccc21
InChI	InChI=1S/C34H37FN2O4/c35-16-3-17-36-19-15-29(22-36)41-28-11-7-23(8-12-28)33-30(6-1-4-24-21-27(38)10-13-31(24)33)25-9-14-32-26(20-25)5-2-18-37(32)34(39)40/h7-14,20-21,29,38H,1-6,15-19,22H2,(H,39,40)/t29-/m0/s1
InChIKey	QRBDAWKNOQPEJI-LJAQVGFWSA-N
XLogP	6.93
TPSA	73.24 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The IUPAC name of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 172799530) is 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

What is the SMILES notation for 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The canonical SMILES for 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is O=C(O)N1CCCc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)ccc21.

What is the InChIKey of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The InChIKey is QRBDAWKNOQPEJI-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H37FN2O4/c35-16-3-17-36-19-15-29(22-36)41-28-11-7-23(8-12-28)33-30(6-1-4-24-21-27(38)10-13-31(24)33)25-9-14-32-26(20-25)5-2-18-37(32)34(39)40/h7-14,20-21,29,38H,1-6,15-19,22H2,(H,39,40)/t29-/m0/s1.

What are the key properties of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 556.68 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 172799530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).